(2Z)-2-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1]benzothiol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazole

C46H43NO2S2 — CID 59883555

IUPAC(2Z)-2-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1]benzothiol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazole
SMILESCCc1c(/C=C2/C=C(/C=C/C=C3\Sc4cc(OC)ccc4N3CCOc3ccc4ccccc4c3)CC(C)(C)C2)sc2c1ccc1ccccc12
InChIInChI=1S/C46H43NO2S2/c1-5-38-40-21-18-34-13-8-9-15-39(34)45(40)51-42(38)26-32-25-31(29-46(2,3)30-32)11-10-16-44-47(41-22-20-36(48-4)28-43(41)50-44)23-24-49-37-19-17-33-12-6-7-14-35(33)27-37/h6-22,25-28H,5,23-24,29-30H2,1-4H3/b11-10+,32-26-,44-16-
InChIKeyDRPDFLCIRKBWPU-RMSFGREBSA-N
MW705.99 g/mol
LogP13.00
Rot. Bonds9

About (2Z)-2-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1]benzothiol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazole

(2Z)-2-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1]benzothiol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazole (PubChem CID 59883555) has the molecular formula C46H43NO2S2 and a molecular weight of 705.99 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1]benzothiol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-2-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1]benzothiol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazole
PubChem CID59883555
Molecular FormulaC46H43NO2S2
Molecular Weight705.99 g/mol
Exact Mass705.27
IUPAC Name(2Z)-2-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1]benzothiol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazole
SMILESCCc1c(/C=C2/C=C(/C=C/C=C3\Sc4cc(OC)ccc4N3CCOc3ccc4ccccc4c3)CC(C)(C)C2)sc2c1ccc1ccccc12
InChIInChI=1S/C46H43NO2S2/c1-5-38-40-21-18-34-13-8-9-15-39(34)45(40)51-42(38)26-32-25-31(29-46(2,3)30-32)11-10-16-44-47(41-22-20-36(48-4)28-43(41)50-44)23-24-49-37-19-17-33-12-6-7-14-35(33)27-37/h6-22,25-28H,5,23-24,29-30H2,1-4H3/b11-10+,32-26-,44-16-
InChIKeyDRPDFLCIRKBWPU-RMSFGREBSA-N
XLogP13.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.99
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2Z)-2-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1]benzothiol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazole with MolForge

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Related Compounds

(2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]benzo[g][1,3]benzothiazole
CID 6857294
3-[(2Z)-2-[[(3E)-3-[(3-ethyl-1-benzothiophen-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 59895686
1-ethyl-2-[(E)-[3-[(E,3Z)-3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium
CID 169309062
(2E)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3Z)-3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole
CID 163424941
1-ethyl-2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium
CID 59895710
(2Z)-3-butyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-butyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole
CID 59986142
3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methoxy-5-methyl-1,3-benzothiazole
CID 163360413
(2Z)-3-ethyl-2-[[(3E)-3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole
CID 88871249
2-[(2Z)-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzothiazol-3-yl]acetic acid
CID 22950169
(2E)-3-ethyl-2-[[(3E)-3-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methoxy-5-methyl-1,3-benzothiazole iodide
CID 165361639
2-[3-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium
CID 59088428
2-[[5,5-dimethyl-3-[3-[5-methylsulfanyl-3-(2-naphthalen-1-yloxyethyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]cyclohexen-1-yl]methylidene]-3-ethyl-5-methylsulfanyl-1,3-benzothiazole
CID 72511088

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1]benzothiol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazole?
The IUPAC name of (2Z)-2-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1]benzothiol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazole (CID 59883555) is (2Z)-2-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1]benzothiol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazole.
What is the SMILES notation for (2Z)-2-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1]benzothiol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazole?
The canonical SMILES for (2Z)-2-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1]benzothiol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazole is CCc1c(/C=C2/C=C(/C=C/C=C3\Sc4cc(OC)ccc4N3CCOc3ccc4ccccc4c3)CC(C)(C)C2)sc2c1ccc1ccccc12.
What is the InChIKey of (2Z)-2-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1]benzothiol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazole?
The InChIKey is DRPDFLCIRKBWPU-RMSFGREBSA-N. The full InChI is InChI=1S/C46H43NO2S2/c1-5-38-40-21-18-34-13-8-9-15-39(34)45(40)51-42(38)26-32-25-31(29-46(2,3)30-32)11-10-16-44-47(41-22-20-36(48-4)28-43(41)50-44)23-24-49-37-19-17-33-12-6-7-14-35(33)27-37/h6-22,25-28H,5,23-24,29-30H2,1-4H3/b11-10+,32-26-,44-16-.
What are the key properties of (2Z)-2-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1]benzothiol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazole?
(2Z)-2-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1]benzothiol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazole has a molecular weight of 705.99 g/mol, XLogP of 13.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1]benzothiol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-6-methoxy-3-(2-naphthalen-2-yloxyethyl)-1,3-benzothiazole is sourced from PubChem (CID 59883555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).